(E)-3-(5-quinoxalin-6-yl-1,3,4-oxadiazol-2-yl)prop-2-enoic acid

C13H8N4O3 — CID 81256989

IUPAC(E)-3-(5-quinoxalin-6-yl-1,3,4-oxadiazol-2-yl)prop-2-enoic acid
SMILESO=C(O)/C=C/c1nnc(-c2ccc3nccnc3c2)o1
InChIInChI=1S/C13H8N4O3/c18-12(19)4-3-11-16-17-13(20-11)8-1-2-9-10(7-8)15-6-5-14-9/h1-7H,(H,18,19)/b4-3+
InChIKeyXWJAVXNCTVEGCH-ONEGZZNKSA-N
MW268.23 g/mol
LogP1.78
Rot. Bonds3

About (E)-3-(5-quinoxalin-6-yl-1,3,4-oxadiazol-2-yl)prop-2-enoic acid

(E)-3-(5-quinoxalin-6-yl-1,3,4-oxadiazol-2-yl)prop-2-enoic acid (PubChem CID 81256989) has the molecular formula C13H8N4O3 and a molecular weight of 268.23 g/mol. Its IUPAC name is (E)-3-(5-quinoxalin-6-yl-1,3,4-oxadiazol-2-yl)prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-(5-quinoxalin-6-yl-1,3,4-oxadiazol-2-yl)prop-2-enoic acid
PubChem CID81256989
Molecular FormulaC13H8N4O3
Molecular Weight268.23 g/mol
Exact Mass268.06
IUPAC Name(E)-3-(5-quinoxalin-6-yl-1,3,4-oxadiazol-2-yl)prop-2-enoic acid
SMILESO=C(O)/C=C/c1nnc(-c2ccc3nccnc3c2)o1
InChIInChI=1S/C13H8N4O3/c18-12(19)4-3-11-16-17-13(20-11)8-1-2-9-10(7-8)15-6-5-14-9/h1-7H,(H,18,19)/b4-3+
InChIKeyXWJAVXNCTVEGCH-ONEGZZNKSA-N
XLogP1.78
TPSA102.00 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.23
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]prop-2-enoic acid
CID 162787615
(E)-3-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]prop-2-enoic acid
CID 80503569
(E)-3-[5-(4-methylsulfanylphenyl)-1,3,4-oxadiazol-2-yl]prop-2-enoic acid
CID 81252723
(E)-3-[5-(3-bromo-4-methylphenyl)-1,3,4-oxadiazol-2-yl]prop-2-enoic acid
CID 81475795
(E)-3-(5-quinoxalin-5-yl-1,3,4-oxadiazol-2-yl)prop-2-enoic acid
CID 104615564
(E)-3-[5-(4-fluoro-3-methoxyphenyl)-1,3,4-oxadiazol-2-yl]prop-2-enoic acid
CID 81284351
(E)-3-[5-(3-methoxyphenyl)-1,3,4-oxadiazol-2-yl]prop-2-enoic acid
CID 80503596
(E)-3-[5-(4-butoxyphenyl)-1,3,4-oxadiazol-2-yl]prop-2-enoic acid
CID 81251984
(E)-3-[5-(3-methylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]prop-2-enoic acid
CID 81252348
(E)-3-[5-[4-(trifluoromethoxy)phenyl]-1,3,4-oxadiazol-2-yl]prop-2-enoic acid
CID 116629097
(E)-3-[5-(5-methyl-3-pyridinyl)-1,3,4-oxadiazol-2-yl]prop-2-enoic acid
CID 81257467
(E)-3-[5-(5-bromothiophen-3-yl)-1,3,4-oxadiazol-2-yl]prop-2-enoic acid
CID 107964084

Frequently Asked Questions

What is the IUPAC name of (E)-3-(5-quinoxalin-6-yl-1,3,4-oxadiazol-2-yl)prop-2-enoic acid?
The IUPAC name of (E)-3-(5-quinoxalin-6-yl-1,3,4-oxadiazol-2-yl)prop-2-enoic acid (CID 81256989) is (E)-3-(5-quinoxalin-6-yl-1,3,4-oxadiazol-2-yl)prop-2-enoic acid.
What is the SMILES notation for (E)-3-(5-quinoxalin-6-yl-1,3,4-oxadiazol-2-yl)prop-2-enoic acid?
The canonical SMILES for (E)-3-(5-quinoxalin-6-yl-1,3,4-oxadiazol-2-yl)prop-2-enoic acid is O=C(O)/C=C/c1nnc(-c2ccc3nccnc3c2)o1.
What is the InChIKey of (E)-3-(5-quinoxalin-6-yl-1,3,4-oxadiazol-2-yl)prop-2-enoic acid?
The InChIKey is XWJAVXNCTVEGCH-ONEGZZNKSA-N. The full InChI is InChI=1S/C13H8N4O3/c18-12(19)4-3-11-16-17-13(20-11)8-1-2-9-10(7-8)15-6-5-14-9/h1-7H,(H,18,19)/b4-3+.
What are the key properties of (E)-3-(5-quinoxalin-6-yl-1,3,4-oxadiazol-2-yl)prop-2-enoic acid?
(E)-3-(5-quinoxalin-6-yl-1,3,4-oxadiazol-2-yl)prop-2-enoic acid has a molecular weight of 268.23 g/mol, XLogP of 1.78, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(5-quinoxalin-6-yl-1,3,4-oxadiazol-2-yl)prop-2-enoic acid is sourced from PubChem (CID 81256989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).